N-(3-aminopropyl)-N-methylcyclohexanamine

• ChemBase ID: 24381
• Molecular Formular: C10H22N2
• Molecular Mass: 170.29508
• Monoisotopic Mass: 170.17829871
• SMILES: N(C1CCCCC1)(CCCN)C
• Canonical SMILES: NCCCN(C1CCCCC1)C
• InChI: InChI=1S/C10H22N2/c1-12(9-5-8-11)10-6-3-2-4-7-10/h10H,2-9,11H2,1H3
• InChIKey: GOODZUIQBJNDNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-N-methylcyclohexanamine
• IUPAC Traditional name: N-(3-aminopropyl)-N-methylcyclohexanamine
• Synonyms: N1-Cyclohexyl-N1-methyl-1,3-propanediamine; N-(3-aminopropyl)-N-cyclohexyl-N-methylamine

Database IDs

• CAS Number: 26735-20-6
• MDL Number: MFCD06446874
• PubChem SID: 160987688
• PubChem CID: 7138385

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.6765647
• LogD (pH = 7.4): -2.6878495
• Log P: 1.2524159
• Molar Refractivity: 53.8175 cm^3
• Polarizability: 21.50448 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.002

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%